# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1981983'
loop_
_audit_author_name
_audit_author_address
'Ming Wen'
;Harbin Institute of Technology
China
;
_audit_update_record             
;
2020-02-05 deposited with the CCDC.	2020-04-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Li2 Na2 O7 P2'
_chemical_formula_weight         233.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           40
_space_group_name_H-M_alt        'A m a 2'
_space_group_name_Hall           'A 2 -2a'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y, z'
'-x+1/2, y, z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   13.272(9)
_cell_length_b                   9.007(8)
_cell_length_c                   5.040(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     602.5(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    420
_cell_measurement_theta_min      4.53
_cell_measurement_theta_max      22.29

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.577
_exptl_crystal_F_000             456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.284
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.135
_exptl_absorpt_coefficient_mu    0.852
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6238
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   faceindex
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            1809
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         3.070
_diffrn_reflns_theta_max         27.363
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.878
_diffrn_reflns_point_group_measured_fraction_full 0.891
_reflns_number_total             638
_reflns_number_gt                580
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.583
_reflns_Friedel_fraction_max     0.725
_reflns_Friedel_fraction_full    0.751

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0438P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 184 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.7(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         638
_refine_ls_number_parameters     63
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0386
_refine_ls_wR_factor_ref         0.0877
_refine_ls_wR_factor_gt          0.0848
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Li1 Li 0.5800(7) 0.7153(8) 0.463(2) 0.0159(19) Uani 1 1 d . . . . .
Na1 Na 0.750000 0.5429(3) -0.0110(8) 0.0169(7) Uani 1 2 d S T P . .
Na2 Na 0.500000 0.500000 1.0105(7) 0.0197(8) Uani 1 2 d S T P . .
P1 P 0.63836(9) 0.37934(12) 0.4729(3) 0.0081(3) Uani 1 1 d . . . . .
O1 O 0.6300(3) 0.3873(4) 0.7710(8) 0.0119(9) Uani 1 1 d . . . . .
O2 O 0.6311(3) 0.5297(4) 0.3411(8) 0.0132(9) Uani 1 1 d . . . . .
O3 O 0.5682(3) 0.2658(4) 0.3483(8) 0.0127(9) Uani 1 1 d . . . . .
O4 O 0.750000 0.3134(5) 0.4027(10) 0.0104(12) Uani 1 2 d S T P . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Li1 O2 1.906(9) . ?
Li1 O1 1.944(10) 5_554 ?
Li1 O3 1.999(12) 5 ?
Li1 O3 2.057(10) 2_665 ?
Li1 Na2 2.786(8) 5_554 ?
Li1 P1 2.982(10) 5_554 ?
Li1 P1 3.021(9) 2_665 ?
Li1 P1 3.063(10) 5 ?
Li1 Na2 3.177(10) 1_554 ?
Li1 Li1 3.354(12) 6_665 ?
Li1 Li1 3.354(12) 6_664 ?
Li1 Na2 3.535(11) . ?
Na1 O2 2.378(5) 4_655 ?
Na1 O2 2.378(5) . ?
Na1 O1 2.389(5) 1_554 ?
Na1 O1 2.389(5) 4_654 ?
Na1 O4 2.475(6) 5_554 ?
Na1 O4 2.936(6) . ?
Na1 P1 3.211(4) 4_655 ?
Na1 P1 3.211(4) . ?
Na1 P1 3.336(4) 1_554 ?
Na1 P1 3.336(4) 4_654 ?
Na1 Na2 3.342(2) 1_554 ?
Na1 Na2 3.342(2) 3_564 ?
Na2 O1 2.338(4) 2_665 ?
Na2 O1 2.338(4) . ?
Na2 O2 2.424(5) 1_556 ?
Na2 O2 2.424(5) 2_666 ?
Na2 O3 2.687(4) 6_655 ?
Na2 O3 2.687(4) 5 ?
Na2 O3 2.858(5) 2_666 ?
Na2 O3 2.858(5) 1_556 ?
Na2 P1 3.160(3) 1_556 ?
Na2 P1 3.160(3) 2_666 ?
P1 O1 1.508(4) . ?
P1 O2 1.511(4) . ?
P1 O3 1.519(4) . ?
P1 O4 1.635(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Li1 O1 114.6(5) . 5_554 ?
O2 Li1 O3 122.7(5) . 5 ?
O1 Li1 O3 109.2(4) 5_554 5 ?
O2 Li1 O3 108.8(4) . 2_665 ?
O1 Li1 O3 96.9(4) 5_554 2_665 ?
O3 Li1 O3 100.4(5) 5 2_665 ?
O2 Li1 Na2 166.1(5) . 5_554 ?
O1 Li1 Na2 55.9(2) 5_554 5_554 ?
O3 Li1 Na2 71.2(3) 5 5_554 ?
O3 Li1 Na2 65.4(3) 2_665 5_554 ?
O2 Li1 P1 94.3(4) . 5_554 ?
O1 Li1 P1 26.3(2) 5_554 5_554 ?
O3 Li1 P1 135.4(4) 5 5_554 ?
O3 Li1 P1 88.5(4) 2_665 5_554 ?
Na2 Li1 P1 73.4(2) 5_554 5_554 ?
O2 Li1 P1 95.7(3) . 2_665 ?
O1 Li1 P1 124.1(4) 5_554 2_665 ?
O3 Li1 P1 88.5(4) 5 2_665 ?
O3 Li1 P1 27.26(17) 2_665 2_665 ?
Na2 Li1 P1 83.9(2) 5_554 2_665 ?
P1 Li1 P1 113.7(3) 5_554 2_665 ?
O2 Li1 P1 127.1(4) . 5 ?
O1 Li1 P1 87.0(3) 5_554 5 ?
O3 Li1 P1 25.31(16) 5 5 ?
O3 Li1 P1 116.0(4) 2_665 5 ?
Na2 Li1 P1 65.2(2) 5_554 5 ?
P1 Li1 P1 113.0(3) 5_554 5 ?
P1 Li1 P1 111.4(3) 2_665 5 ?
O2 Li1 Na2 49.6(2) . 1_554 ?
O1 Li1 Na2 104.0(4) 5_554 1_554 ?
O3 Li1 Na2 144.1(4) 5 1_554 ?
O3 Li1 Na2 61.9(3) 2_665 1_554 ?
Na2 Li1 Na2 119.7(3) 5_554 1_554 ?
P1 Li1 Na2 78.1(3) 5_554 1_554 ?
P1 Li1 Na2 61.25(17) 2_665 1_554 ?
P1 Li1 Na2 168.9(4) 5 1_554 ?
O2 Li1 Li1 129.2(5) . 6_665 ?
O1 Li1 Li1 116.2(5) 5_554 6_665 ?
O3 Li1 Li1 34.79(12) 5 6_665 ?
O3 Li1 Li1 65.9(4) 2_665 6_665 ?
Na2 Li1 Li1 61.5(3) 5_554 6_665 ?
P1 Li1 Li1 134.0(4) 5_554 6_665 ?
P1 Li1 Li1 55.5(3) 2_665 6_665 ?
P1 Li1 Li1 55.94(14) 5 6_665 ?
Na2 Li1 Li1 116.2(4) 1_554 6_665 ?
O2 Li1 Li1 98.4(3) . 6_664 ?
O1 Li1 Li1 72.1(3) 5_554 6_664 ?
O3 Li1 Li1 129.6(5) 5 6_664 ?
O3 Li1 Li1 33.7(3) 2_665 6_664 ?
Na2 Li1 Li1 69.6(3) 5_554 6_664 ?
P1 Li1 Li1 56.58(16) 5_554 6_664 ?
P1 Li1 Li1 57.2(3) 2_665 6_664 ?
P1 Li1 Li1 134.5(4) 5 6_664 ?
Na2 Li1 Li1 50.41(17) 1_554 6_664 ?
Li1 Li1 Li1 97.4(5) 6_665 6_664 ?
O2 Li1 Na2 83.0(3) . . ?
O1 Li1 Na2 158.2(4) 5_554 . ?
O3 Li1 Na2 49.0(2) 5 . ?
O3 Li1 Na2 88.8(3) 2_665 . ?
Na2 Li1 Na2 108.9(3) 5_554 . ?
P1 Li1 Na2 175.3(3) 5_554 . ?
P1 Li1 Na2 62.91(18) 2_665 . ?
P1 Li1 Na2 71.7(2) 5 . ?
Na2 Li1 Na2 97.2(2) 1_554 . ?
Li1 Li1 Na2 47.62(17) 6_665 . ?
Li1 Li1 Na2 119.9(4) 6_664 . ?
O2 Na1 O2 83.2(2) 4_655 . ?
O2 Na1 O1 139.2(2) 4_655 1_554 ?
O2 Na1 O1 82.63(15) . 1_554 ?
O2 Na1 O1 82.63(15) 4_655 4_654 ?
O2 Na1 O1 139.2(2) . 4_654 ?
O1 Na1 O1 83.6(2) 1_554 4_654 ?
O2 Na1 O4 100.39(16) 4_655 5_554 ?
O2 Na1 O4 100.39(16) . 5_554 ?
O1 Na1 O4 119.77(16) 1_554 5_554 ?
O1 Na1 O4 119.77(16) 4_654 5_554 ?
O2 Na1 O4 55.58(14) 4_655 . ?
O2 Na1 O4 55.58(14) . . ?
O1 Na1 O4 85.06(14) 1_554 . ?
O1 Na1 O4 85.06(14) 4_654 . ?
O4 Na1 O4 144.9(2) 5_554 . ?
O2 Na1 P1 26.37(11) 4_655 4_655 ?
O2 Na1 P1 73.52(14) . 4_655 ?
O1 Na1 P1 112.83(14) 1_554 4_655 ?
O1 Na1 P1 76.87(12) 4_654 4_655 ?
O4 Na1 P1 125.80(14) 5_554 4_655 ?
O4 Na1 P1 30.43(6) . 4_655 ?
O2 Na1 P1 73.52(14) 4_655 . ?
O2 Na1 P1 26.37(11) . . ?
O1 Na1 P1 76.87(12) 1_554 . ?
O1 Na1 P1 112.83(14) 4_654 . ?
O4 Na1 P1 125.80(14) 5_554 . ?
O4 Na1 P1 30.43(6) . . ?
P1 Na1 P1 54.95(8) 4_655 . ?
O2 Na1 P1 148.71(15) 4_655 1_554 ?
O2 Na1 P1 105.38(11) . 1_554 ?
O1 Na1 P1 23.99(11) 1_554 1_554 ?
O1 Na1 P1 71.24(14) 4_654 1_554 ?
O4 Na1 P1 107.31(15) 5_554 1_554 ?
O4 Na1 P1 104.06(12) . 1_554 ?
P1 Na1 P1 126.48(10) 4_655 1_554 ?
P1 Na1 P1 100.65(8) . 1_554 ?
O2 Na1 P1 105.38(11) 4_655 4_654 ?
O2 Na1 P1 148.71(15) . 4_654 ?
O1 Na1 P1 71.24(14) 1_554 4_654 ?
O1 Na1 P1 23.99(11) 4_654 4_654 ?
O4 Na1 P1 107.31(15) 5_554 4_654 ?
O4 Na1 P1 104.06(12) . 4_654 ?
P1 Na1 P1 100.65(8) 4_655 4_654 ?
P1 Na1 P1 126.48(10) . 4_654 ?
P1 Na1 P1 52.73(8) 1_554 4_654 ?
O2 Na1 Na2 128.97(17) 4_655 1_554 ?
O2 Na1 Na2 46.47(11) . 1_554 ?
O1 Na1 Na2 44.38(10) 1_554 1_554 ?
O1 Na1 Na2 127.51(14) 4_654 1_554 ?
O4 Na1 Na2 96.86(5) 5_554 1_554 ?
O4 Na1 Na2 84.01(7) . 1_554 ?
P1 Na1 Na2 112.36(10) 4_655 1_554 ?
P1 Na1 Na2 57.62(7) . 1_554 ?
P1 Na1 Na2 62.18(7) 1_554 1_554 ?
P1 Na1 Na2 114.53(10) 4_654 1_554 ?
O2 Na1 Na2 46.47(11) 4_655 3_564 ?
O2 Na1 Na2 128.97(17) . 3_564 ?
O1 Na1 Na2 127.51(14) 1_554 3_564 ?
O1 Na1 Na2 44.38(10) 4_654 3_564 ?
O4 Na1 Na2 96.86(5) 5_554 3_564 ?
O4 Na1 Na2 84.01(7) . 3_564 ?
P1 Na1 Na2 57.62(7) 4_655 3_564 ?
P1 Na1 Na2 112.36(10) . 3_564 ?
P1 Na1 Na2 114.53(10) 1_554 3_564 ?
P1 Na1 Na2 62.18(7) 4_654 3_564 ?
Na2 Na1 Na2 166.22(10) 1_554 3_564 ?
O1 Na2 O1 117.8(3) 2_665 . ?
O1 Na2 O2 146.82(14) 2_665 1_556 ?
O1 Na2 O2 82.71(14) . 1_556 ?
O1 Na2 O2 82.71(14) 2_665 2_666 ?
O1 Na2 O2 146.82(14) . 2_666 ?
O2 Na2 O2 93.1(2) 1_556 2_666 ?
O1 Na2 O3 88.91(15) 2_665 6_655 ?
O1 Na2 O3 72.82(13) . 6_655 ?
O2 Na2 O3 123.32(13) 1_556 6_655 ?
O2 Na2 O3 82.48(13) 2_666 6_655 ?
O1 Na2 O3 72.82(13) 2_665 5 ?
O1 Na2 O3 88.91(15) . 5 ?
O2 Na2 O3 82.48(13) 1_556 5 ?
O2 Na2 O3 123.32(13) 2_666 5 ?
O3 Na2 O3 144.6(2) 6_655 5 ?
O1 Na2 Li1 129.6(3) 2_665 5_545 ?
O1 Na2 Li1 43.5(2) . 5_545 ?
O2 Na2 Li1 83.5(2) 1_556 5_545 ?
O2 Na2 Li1 103.3(2) 2_666 5_545 ?
O3 Na2 Li1 44.1(2) 6_655 5_545 ?
O3 Na2 Li1 131.8(2) 5 5_545 ?
O1 Na2 Li1 43.5(2) 2_665 6_665 ?
O1 Na2 Li1 129.6(3) . 6_665 ?
O2 Na2 Li1 103.3(2) 1_556 6_665 ?
O2 Na2 Li1 83.5(2) 2_666 6_665 ?
O3 Na2 Li1 131.8(2) 6_655 6_665 ?
O3 Na2 Li1 44.1(2) 5 6_665 ?
Li1 Na2 Li1 170.2(5) 5_545 6_665 ?
O1 Na2 O3 75.72(13) 2_665 2_666 ?
O1 Na2 O3 149.53(12) . 2_666 ?
O2 Na2 O3 74.71(15) 1_556 2_666 ?
O2 Na2 O3 56.26(13) 2_666 2_666 ?
O3 Na2 O3 137.08(16) 6_655 2_666 ?
O3 Na2 O3 68.30(10) 5 2_666 ?
Li1 Na2 O3 148.3(3) 5_545 2_666 ?
Li1 Na2 O3 41.5(2) 6_665 2_666 ?
O1 Na2 O3 149.53(12) 2_665 1_556 ?
O1 Na2 O3 75.72(13) . 1_556 ?
O2 Na2 O3 56.26(13) 1_556 1_556 ?
O2 Na2 O3 74.71(15) 2_666 1_556 ?
O3 Na2 O3 68.30(10) 6_655 1_556 ?
O3 Na2 O3 137.08(16) 5 1_556 ?
Li1 Na2 O3 41.5(2) 5_545 1_556 ?
Li1 Na2 O3 148.3(3) 6_665 1_556 ?
O3 Na2 O3 106.88(19) 2_666 1_556 ?
O1 Na2 P1 163.56(16) 2_665 1_556 ?
O1 Na2 P1 78.62(11) . 1_556 ?
O2 Na2 P1 27.59(10) 1_556 1_556 ?
O2 Na2 P1 82.65(14) 2_666 1_556 ?
O3 Na2 P1 96.54(10) 6_655 1_556 ?
O3 Na2 P1 109.58(10) 5 1_556 ?
Li1 Na2 P1 61.6(2) 5_545 1_556 ?
Li1 Na2 P1 126.9(2) 6_665 1_556 ?
O3 Na2 P1 89.91(13) 2_666 1_556 ?
O3 Na2 P1 28.69(8) 1_556 1_556 ?
O1 Na2 P1 78.62(11) 2_665 2_666 ?
O1 Na2 P1 163.56(16) . 2_666 ?
O2 Na2 P1 82.65(14) 1_556 2_666 ?
O2 Na2 P1 27.59(10) 2_666 2_666 ?
O3 Na2 P1 109.58(10) 6_655 2_666 ?
O3 Na2 P1 96.54(10) 5 2_666 ?
Li1 Na2 P1 126.9(2) 5_545 2_666 ?
Li1 Na2 P1 61.6(2) 6_665 2_666 ?
O3 Na2 P1 28.69(8) 2_666 2_666 ?
O3 Na2 P1 89.91(13) 1_556 2_666 ?
P1 Na2 P1 84.94(11) 1_556 2_666 ?
O1 P1 O2 113.0(2) . . ?
O1 P1 O3 113.5(2) . . ?
O2 P1 O3 112.5(2) . . ?
O1 P1 O4 107.4(2) . . ?
O2 P1 O4 106.7(2) . . ?
O3 P1 O4 102.8(2) . . ?
O1 P1 Li1 34.8(2) . 5_545 ?
O2 P1 Li1 142.3(2) . 5_545 ?
O3 P1 Li1 81.4(2) . 5_545 ?
O4 P1 Li1 103.6(3) . 5_545 ?
O1 P1 Li1 87.7(3) . 2_665 ?
O2 P1 Li1 100.6(2) . 2_665 ?
O3 P1 Li1 38.3(2) . 2_665 ?
O4 P1 Li1 139.8(2) . 2_665 ?
Li1 P1 Li1 67.9(2) 5_545 2_665 ?
O1 P1 Li1 147.1(2) . 5_544 ?
O2 P1 Li1 92.7(2) . 5_544 ?
O3 P1 Li1 34.2(3) . 5_544 ?
O4 P1 Li1 82.7(2) . 5_544 ?
Li1 P1 Li1 113.0(3) 5_545 5_544 ?
Li1 P1 Li1 66.9(2) 2_665 5_544 ?
O1 P1 Na2 132.51(17) . 1_554 ?
O2 P1 Na2 47.98(15) . 1_554 ?
O3 P1 Na2 64.56(16) . 1_554 ?
O4 P1 Na2 119.5(2) . 1_554 ?
Li1 P1 Na2 129.10(19) 5_545 1_554 ?
Li1 P1 Na2 61.82(19) 2_665 1_554 ?
Li1 P1 Na2 53.15(16) 5_544 1_554 ?
O1 P1 Na1 140.23(17) . . ?
O2 P1 Na1 44.33(15) . . ?
O3 P1 Na1 106.11(18) . . ?
O4 P1 Na1 65.43(18) . . ?
Li1 P1 Na1 167.59(18) 5_545 . ?
Li1 P1 Na1 124.0(2) 2_665 . ?
Li1 P1 Na1 72.61(19) 5_544 . ?
Na2 P1 Na1 63.27(7) 1_554 . ?
O1 P1 Na1 40.09(16) . 1_556 ?
O2 P1 Na1 88.59(17) . 1_556 ?
O3 P1 Na1 153.11(17) . 1_556 ?
O4 P1 Na1 85.79(17) . 1_556 ?
Li1 P1 Na1 71.82(18) 5_545 1_556 ?
Li1 P1 Na1 124.3(2) 2_665 1_556 ?
Li1 P1 Na1 168.29(18) 5_544 1_556 ?
Na2 P1 Na1 132.95(7) 1_554 1_556 ?
Na1 P1 Na1 100.65(8) . 1_556 ?
O1 P1 Na1 92.93(16) . 5_545 ?
O2 P1 Na1 147.49(17) . 5_545 ?
O3 P1 Na1 70.99(16) . 5_545 ?
O4 P1 Na1 44.03(16) . 5_545 ?
Li1 P1 Na1 69.46(17) 5_545 5_545 ?
Li1 P1 Na1 99.68(16) 2_665 5_545 ?
Li1 P1 Na1 72.42(17) 5_544 5_545 ?
Na2 P1 Na1 125.58(8) 1_554 5_545 ?
Na1 P1 Na1 103.16(8) . 5_545 ?
Na1 P1 Na1 100.53(8) 1_556 5_545 ?
O1 P1 Na2 33.20(15) . . ?
O2 P1 Na2 91.66(16) . . ?
O3 P1 Na2 102.17(16) . . ?
O4 P1 Na2 140.08(19) . . ?
Li1 P1 Na2 50.70(17) 5_545 . ?
Li1 P1 Na2 65.9(2) 2_665 . ?
Li1 P1 Na2 132.54(19) 5_544 . ?
Na2 P1 Na2 99.31(6) 1_554 . ?
Na1 P1 Na2 134.25(7) . . ?
Na1 P1 Na2 58.99(6) 1_556 . ?
Na1 P1 Na2 119.86(8) 5_545 . ?
P1 O1 Li1 118.9(4) . 5_545 ?
P1 O1 Na2 126.1(2) . . ?
Li1 O1 Na2 80.6(3) 5_545 . ?
P1 O1 Na1 115.9(2) . 1_556 ?
Li1 O1 Na1 117.8(3) 5_545 1_556 ?
Na2 O1 Na1 89.99(16) . 1_556 ?
P1 O2 Li1 131.8(4) . . ?
P1 O2 Na1 109.3(2) . . ?
Li1 O2 Na1 115.7(4) . . ?
P1 O2 Na2 104.4(2) . 1_554 ?
Li1 O2 Na2 93.6(3) . 1_554 ?
Na1 O2 Na2 88.20(18) . 1_554 ?
P1 O3 Li1 120.4(4) . 5_544 ?
P1 O3 Li1 114.4(4) . 2_665 ?
Li1 O3 Li1 111.5(4) 5_544 2_665 ?
P1 O3 Na2 132.9(2) . 5_544 ?
Li1 O3 Na2 96.8(3) 5_544 5_544 ?
Li1 O3 Na2 70.5(2) 2_665 5_544 ?
P1 O3 Na2 86.76(18) . 1_554 ?
Li1 O3 Na2 67.3(3) 5_544 1_554 ?
Li1 O3 Na2 78.7(3) 2_665 1_554 ?
Na2 O3 Na2 137.08(16) 5_544 1_554 ?
P1 O4 P1 130.0(3) . 4_655 ?
P1 O4 Na1 108.63(17) . 5_545 ?
P1 O4 Na1 108.63(17) 4_655 5_545 ?
P1 O4 Na1 84.15(18) . . ?
P1 O4 Na1 84.15(18) 4_655 . ?
Na1 O4 Na1 144.9(2) 5_545 . ?

_refine_diff_density_max         0.405
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.104

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_999
_database_code_depnum_ccdc_archive 'CCDC 1981985'
loop_
_audit_author_name
_audit_author_address
'Ming Wen'
;Harbin Institute of Technology
China
;
_audit_update_record             
;
2020-02-05 deposited with the CCDC.	2020-04-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Mg O15 P4 Pb4'
_chemical_formula_weight         1216.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.783(3)
_cell_length_b                   9.914(4)
_cell_length_c                   13.749(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1333.4(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    232
_cell_measurement_theta_min      4.16
_cell_measurement_theta_max      15.93

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    6.062
_exptl_crystal_F_000             2080
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.132
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.065
_exptl_absorpt_coefficient_mu    50.964
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.2570
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_process_details   faceindex
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6718
_diffrn_reflns_av_unetI/netI     0.1550
_diffrn_reflns_av_R_equivalents  0.1453
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.533
_diffrn_reflns_theta_max         24.647
_diffrn_reflns_theta_full        24.647
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2259
_reflns_number_gt                1553
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.711
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.996

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0507P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.00105(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
; 
 Flack x determined using 433 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.04(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2259
_refine_ls_number_parameters     218
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0647
_refine_ls_wR_factor_ref         0.1468
_refine_ls_wR_factor_gt          0.1264
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_restrained_S_all      0.950
_refine_ls_shift/su_max          0.042
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.2009(2) 0.1466(3) 0.85933(17) 0.0287(7) Uani 1 1 d . . . . .
Pb2 Pb 0.3302(2) 0.4882(2) 0.96727(16) 0.0229(6) Uani 1 1 d . . . . .
Pb3 Pb 0.5338(3) -0.0923(3) 0.82011(19) 0.0308(7) Uani 1 1 d . . . . .
Pb4 Pb 0.3184(3) 0.2282(3) 1.18686(19) 0.0344(7) Uani 1 1 d . . . . .
Mg1 Mg 0.5320(16) 0.3620(18) 1.3780(11) 0.009(4) Uani 1 1 d . U . . .
P1 P 0.3634(14) 0.0688(16) 0.6359(10) 0.017(3) Uani 1 1 d . . . . .
P2 P 0.2403(15) 0.8141(16) 0.9535(11) 0.021(4) Uani 1 1 d . . . . .
P3 P 0.5082(15) 0.1703(18) 0.9956(11) 0.023(4) Uani 1 1 d . . . . .
P4 P 0.6359(15) 0.0711(16) 1.2733(12) 0.021(4) Uani 1 1 d . . . . .
O1 O 0.537(4) 0.192(4) 1.287(3) 0.022(9) Uani 1 1 d . U . . .
O2 O 0.265(3) -0.113(4) 0.861(3) 0.019(9) Uani 1 1 d . U . . .
O3 O 0.245(3) 0.384(4) 0.799(2) 0.015(8) Uani 1 1 d . U . . .
O4 O 0.462(4) 0.301(4) 1.047(3) 0.021(9) Uani 1 1 d . U . . .
O5 O 0.349(4) 0.080(4) 0.521(3) 0.022(9) Uani 1 1 d . U . . .
O6 O 0.227(4) 0.095(4) 0.681(3) 0.032(10) Uani 1 1 d . U . . .
O7 O 0.530(4) -0.331(4) 0.833(3) 0.039(12) Uani 1 1 d . . . . .
O8 O 0.164(4) 0.324(4) 1.011(3) 0.030(10) Uani 1 1 d . U . . .
O9 O 0.288(4) 0.540(4) 1.131(3) 0.024(9) Uani 1 1 d . U . . .
O10 O 0.421(3) -0.071(4) 0.656(3) 0.018(9) Uani 1 1 d . U . . .
O11 O 0.153(4) 0.688(4) 0.943(3) 0.025(10) Uani 1 1 d . U . . .
O12 O 0.458(5) 0.068(5) 1.068(4) 0.055(4) Uani 1 1 d . U . . .
O13 O 0.438(4) 0.151(4) 0.892(3) 0.028(10) Uani 1 1 d . U . . .
O14 O 0.369(4) 0.782(4) 1.009(3) 0.026(10) Uani 1 1 d . U . . .
O15 O 0.561(4) -0.057(4) 1.240(3) 0.030(10) Uani 1 1 d . U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 O13 2.36(4) . ?
Pb1 O6 2.52(4) . ?
Pb1 O3 2.53(4) . ?
Pb1 O2 2.65(4) . ?
Pb1 O4 2.72(4) 4_457 ?
Pb1 O8 2.75(4) . ?
Pb1 Mg1 3.659(16) 4_457 ?
Pb2 O9 2.35(4) . ?
Pb2 O8 2.38(4) . ?
Pb2 O4 2.51(4) . ?
Pb2 O11 2.66(4) . ?
Pb2 O3 2.67(3) . ?
Pb3 O7 2.37(4) . ?
Pb3 O10 2.52(3) . ?
Pb3 O9 2.62(4) 4_557 ?
Pb3 O2 2.69(3) . ?
Pb3 O3 2.72(3) 3_646 ?
Pb4 O4 2.48(4) . ?
Pb4 O1 2.57(4) . ?
Pb4 O15 2.64(4) 3_657 ?
Pb4 O12 2.66(5) . ?
Pb4 Mg1 3.610(16) . ?
Mg1 O14 2.00(4) 3_647 ?
Mg1 O15 2.03(4) 3_657 ?
Mg1 O11 2.07(4) 2_565 ?
Mg1 O1 2.10(4) . ?
Mg1 O6 2.12(4) 4_557 ?
Mg1 O12 2.17(5) 3_657 ?
P1 O6 1.49(4) . ?
P1 O7 1.50(4) 3_656 ?
P1 O10 1.52(4) . ?
P1 O5 1.59(4) . ?
P2 O2 1.48(4) 1_565 ?
P2 O14 1.51(4) . ?
P2 O11 1.52(4) . ?
P2 O5 1.65(4) 2_565 ?
P3 O12 1.50(5) . ?
P3 O8 1.52(4) 4_557 ?
P3 O4 1.54(4) . ?
P3 O13 1.59(4) . ?
P4 O3 1.53(3) 4_557 ?
P4 O15 1.53(4) . ?
P4 O9 1.54(4) 3_647 ?
P4 O1 1.55(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O13 Pb1 O6 95.0(13) . . ?
O13 Pb1 O3 82.9(12) . . ?
O6 Pb1 O3 81.6(12) . . ?
O13 Pb1 O2 77.4(12) . . ?
O6 Pb1 O2 77.6(12) . . ?
O3 Pb1 O2 149.8(11) . . ?
O13 Pb1 O4 138.7(12) . 4_457 ?
O6 Pb1 O4 126.0(12) . 4_457 ?
O3 Pb1 O4 97.1(11) . 4_457 ?
O2 Pb1 O4 112.8(11) . 4_457 ?
O13 Pb1 O8 88.6(13) . . ?
O6 Pb1 O8 151.9(12) . . ?
O3 Pb1 O8 71.2(11) . . ?
O2 Pb1 O8 130.2(11) . . ?
O4 Pb1 O8 53.5(11) 4_457 . ?
O13 Pb1 Mg1 127.8(10) . 4_457 ?
O6 Pb1 Mg1 34.2(9) . 4_457 ?
O3 Pb1 Mg1 78.9(8) . 4_457 ?
O2 Pb1 Mg1 95.4(8) . 4_457 ?
O4 Pb1 Mg1 92.1(8) 4_457 4_457 ?
O8 Pb1 Mg1 129.1(9) . 4_457 ?
O9 Pb2 O8 77.9(13) . . ?
O9 Pb2 O4 80.5(12) . . ?
O8 Pb2 O4 74.6(12) . . ?
O9 Pb2 O11 80.8(12) . . ?
O8 Pb2 O11 95.5(12) . . ?
O4 Pb2 O11 160.3(11) . . ?
O9 Pb2 O3 149.6(12) . . ?
O8 Pb2 O3 74.8(12) . . ?
O4 Pb2 O3 104.6(11) . . ?
O11 Pb2 O3 88.7(11) . . ?
O7 Pb3 O10 98.2(13) . . ?
O7 Pb3 O9 101.0(13) . 4_557 ?
O10 Pb3 O9 128.9(12) . 4_557 ?
O7 Pb3 O2 84.0(13) . . ?
O10 Pb3 O2 76.4(11) . . ?
O9 Pb3 O2 152.1(11) 4_557 . ?
O7 Pb3 O3 88.2(13) . 3_646 ?
O10 Pb3 O3 79.5(10) . 3_646 ?
O9 Pb3 O3 54.5(11) 4_557 3_646 ?
O2 Pb3 O3 153.3(10) . 3_646 ?
O4 Pb4 O1 89.1(11) . . ?
O4 Pb4 O15 79.0(12) . 3_657 ?
O1 Pb4 O15 62.4(12) . 3_657 ?
O4 Pb4 O12 53.6(14) . . ?
O1 Pb4 O12 79.5(14) . . ?
O15 Pb4 O12 119.4(14) 3_657 . ?
O4 Pb4 Mg1 97.4(9) . . ?
O1 Pb4 Mg1 34.9(9) . . ?
O15 Pb4 Mg1 33.5(9) 3_657 . ?
O12 Pb4 Mg1 111.8(11) . . ?
O14 Mg1 O15 177.9(18) 3_647 3_657 ?
O14 Mg1 O11 89.4(16) 3_647 2_565 ?
O15 Mg1 O11 92.6(16) 3_657 2_565 ?
O14 Mg1 O1 97.8(17) 3_647 . ?
O15 Mg1 O1 81.5(16) 3_657 . ?
O11 Mg1 O1 94.8(16) 2_565 . ?
O14 Mg1 O6 86.9(16) 3_647 4_557 ?
O15 Mg1 O6 91.1(17) 3_657 4_557 ?
O11 Mg1 O6 176.2(17) 2_565 4_557 ?
O1 Mg1 O6 85.0(16) . 4_557 ?
O14 Mg1 O12 94.9(18) 3_647 3_657 ?
O15 Mg1 O12 85.5(19) 3_657 3_657 ?
O11 Mg1 O12 96.7(18) 2_565 3_657 ?
O1 Mg1 O12 162.9(18) . 3_657 ?
O6 Mg1 O12 84.3(18) 4_557 3_657 ?
O14 Mg1 Pb4 134.5(14) 3_647 . ?
O15 Mg1 Pb4 45.9(12) 3_657 . ?
O11 Mg1 Pb4 73.8(11) 2_565 . ?
O1 Mg1 Pb4 44.3(10) . . ?
O6 Mg1 Pb4 108.4(13) 4_557 . ?
O12 Mg1 Pb4 128.3(15) 3_657 . ?
O14 Mg1 Pb1 117.9(12) 3_647 4_557 ?
O15 Mg1 Pb1 60.0(12) 3_657 4_557 ?
O11 Mg1 Pb1 140.4(12) 2_565 4_557 ?
O1 Mg1 Pb1 55.8(10) . 4_557 ?
O6 Mg1 Pb1 41.9(12) 4_557 4_557 ?
O12 Mg1 Pb1 107.9(14) 3_657 4_557 ?
Pb4 Mg1 Pb1 66.6(3) . 4_557 ?
O6 P1 O7 113(2) . 3_656 ?
O6 P1 O10 114(2) . . ?
O7 P1 O10 107(2) 3_656 . ?
O6 P1 O5 109(2) . . ?
O7 P1 O5 107(2) 3_656 . ?
O10 P1 O5 106(2) . . ?
O2 P2 O14 113(2) 1_565 . ?
O2 P2 O11 114(2) 1_565 . ?
O14 P2 O11 110(2) . . ?
O2 P2 O5 105(2) 1_565 2_565 ?
O14 P2 O5 107(2) . 2_565 ?
O11 P2 O5 106(2) . 2_565 ?
O12 P3 O8 113(3) . 4_557 ?
O12 P3 O4 100(2) . . ?
O8 P3 O4 107(2) 4_557 . ?
O12 P3 O13 112(3) . . ?
O8 P3 O13 113(2) 4_557 . ?
O4 P3 O13 113(2) . . ?
O3 P4 O15 112(2) 4_557 . ?
O3 P4 O9 106(2) 4_557 3_647 ?
O15 P4 O9 109(2) . 3_647 ?
O3 P4 O1 107(2) 4_557 . ?
O15 P4 O1 112(2) . . ?
O9 P4 O1 111(2) 3_647 . ?
P4 O1 Mg1 135(2) . . ?
P4 O1 Pb4 124(2) . . ?
Mg1 O1 Pb4 100.9(15) . . ?
P2 O2 Pb1 116(2) 1_545 . ?
P2 O2 Pb3 112.2(19) 1_545 . ?
Pb1 O2 Pb3 99.0(12) . . ?
P4 O3 Pb1 111.4(18) 4_457 . ?
P4 O3 Pb2 132(2) 4_457 . ?
Pb1 O3 Pb2 97.4(11) . . ?
P4 O3 Pb3 98.1(16) 4_457 3_656 ?
Pb1 O3 Pb3 114.5(13) . 3_656 ?
Pb2 O3 Pb3 104.0(11) . 3_656 ?
P3 O4 Pb4 106.2(19) . . ?
P3 O4 Pb2 125(2) . . ?
Pb4 O4 Pb2 105.2(13) . . ?
P3 O4 Pb1 97.2(17) . 4_557 ?
Pb4 O4 Pb1 100.2(12) . 4_557 ?
Pb2 O4 Pb1 120.3(14) . 4_557 ?
P1 O5 P2 131(2) . 2_564 ?
P1 O6 Mg1 133(3) . 4_457 ?
P1 O6 Pb1 122(2) . . ?
Mg1 O6 Pb1 103.9(16) 4_457 . ?
P1 O7 Pb3 132(2) 3_646 . ?
P3 O8 Pb2 130(2) 4_457 . ?
P3 O8 Pb1 96.6(19) 4_457 . ?
Pb2 O8 Pb1 99.1(14) . . ?
P4 O9 Pb2 141(2) 3_657 . ?
P4 O9 Pb3 101.7(18) 3_657 4_457 ?
Pb2 O9 Pb3 117.2(14) . 4_457 ?
P1 O10 Pb3 113.7(19) . . ?
P2 O11 Mg1 137(2) . 2_564 ?
P2 O11 Pb2 103.4(18) . . ?
Mg1 O11 Pb2 116.4(17) 2_564 . ?
P3 O12 Mg1 148(3) . 3_647 ?
P3 O12 Pb4 100(3) . . ?
Mg1 O12 Pb4 112(2) 3_647 . ?
P3 O13 Pb1 126(2) . . ?
P2 O14 Mg1 135(3) . 3_657 ?
P4 O15 Mg1 142(3) . 3_647 ?
P4 O15 Pb4 110(2) . 3_647 ?
Mg1 O15 Pb4 100.7(17) 3_647 3_647 ?

_refine_diff_density_max         2.152
_refine_diff_density_min         -2.709
_refine_diff_density_rms         0.556

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1981984'
loop_
_audit_author_name
_audit_author_address
'Ming Wen'
;Harbin Institute of Technology
China
;
_audit_update_record             
;
2020-02-05 deposited with the CCDC.	2020-04-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'Ba  Li8 O28 P8 Pb3'
_chemical_formula_weight         1510.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   25.650(4)
_cell_length_b                   9.9763(13)
_cell_length_c                   9.9245(13)
_cell_angle_alpha                90
_cell_angle_beta                 109.709(3)
_cell_angle_gamma                90
_cell_volume                     2390.8(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2540
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      27.52

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    4.196
_exptl_crystal_F_000             2680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.254
_exptl_crystal_size_mid          0.196
_exptl_crystal_size_min          0.132
_exptl_absorpt_coefficient_mu    23.349
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6089
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   faceindex
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7280
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.209
_diffrn_reflns_theta_max         27.548
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2744
_reflns_number_gt                2373
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0168P)²+203.7146P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.000168(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2744
_refine_ls_number_parameters     219
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0386
_refine_ls_wR_factor_ref         0.0876
_refine_ls_wR_factor_gt          0.0839
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.500000 0.55829(5) 0.750000 0.00684(14) Uani 1 2 d S T P . .
Pb2 Pb 0.26692(2) 1.21492(5) 0.31918(5) 0.02237(15) Uani 1 1 d . . . . .
Ba1 Ba 0.500000 0.98323(9) 0.750000 0.01162(19) Uani 1 2 d S T P . .
P1 P 0.44243(10) 0.6985(2) 0.3966(2) 0.0050(5) Uani 1 1 d . . . . .
P2 P 0.20780(9) 0.9529(2) 0.4737(2) 0.0044(4) Uani 1 1 d . . . . .
P3 P 0.55954(9) 0.7527(2) 0.5439(2) 0.0034(4) Uani 1 1 d . . . . .
P4 P 0.32526(10) 0.9873(2) 0.6131(3) 0.0048(5) Uani 1 1 d . . . . .
Li1 Li 0.6099(7) 1.0304(17) 0.5827(19) 0.011(3) Uani 1 1 d . . . . .
Li2 Li 0.3613(7) 0.4744(18) 0.3298(19) 0.013(3) Uani 1 1 d . . . . .
Li3 Li 0.3662(7) 0.2929(19) 0.6250(18) 0.011(3) Uani 1 1 d . . . . .
Li4 Li 0.3856(7) 0.7344(18) 0.6316(18) 0.010(3) Uani 1 1 d . U . . .
O1 O 0.5542(3) 0.8968(7) 0.4986(8) 0.0116(15) Uani 1 1 d . . . . .
O2 O 0.2716(3) 0.9116(7) 0.5046(7) 0.0050(13) Uani 1 1 d . U . . .
O3 O 0.5086(3) 0.6729(7) 0.4289(7) 0.0067(13) Uani 1 1 d . . . . .
O4 O 0.2036(3) 1.0999(7) 0.4326(8) 0.0095(14) Uani 1 1 d . . . . .
O5 O 0.4148(3) 0.5922(7) 0.2864(7) 0.0099(14) Uani 1 1 d . . . . .
O6 O 0.3242(3) 0.9644(8) 0.7639(7) 0.0113(14) Uani 1 1 d . . . . .
O7 O 0.4293(3) 0.8386(7) 0.3387(8) 0.0136(15) Uani 1 1 d . . . . .
O8 O 0.6108(3) 0.6812(7) 0.5394(7) 0.0093(14) Uani 1 1 d . . . . .
O9 O 0.4335(3) 0.6740(8) 0.5383(8) 0.0130(15) Uani 1 1 d . U . . .
O10 O 0.3740(3) 0.9203(7) 0.5881(7) 0.0081(14) Uani 1 1 d . . . . .
O11 O 0.1755(3) 0.8652(7) 0.3491(7) 0.0082(13) Uani 1 1 d . . . . .
O12 O 0.5512(3) 0.7378(7) 0.6887(7) 0.0077(13) Uani 1 1 d . . . . .
O13 O 0.1961(3) 0.9292(8) 0.6116(7) 0.0128(15) Uani 1 1 d . . . . .
O14 O 0.3186(3) 1.1341(7) 0.5706(8) 0.0135(15) Uani 1 1 d . . . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 O12 2.416(7) . ?
Pb1 O12 2.416(7) 2_656 ?
Pb1 O9 2.498(7) 2_656 ?
Pb1 O9 2.498(7) . ?
Pb1 Li4 3.279(17) . ?
Pb1 Li4 3.279(17) 2_656 ?
Pb1 Ba1 4.2393(12) . ?
Pb2 O6 2.491(7) 6_575 ?
Pb2 O14 2.530(7) . ?
Pb2 O4 2.542(7) . ?
Pb2 O13 2.662(7) 6_575 ?
Pb2 Li3 3.330(17) 1_565 ?
Pb2 Li2 3.522(18) 1_565 ?
Ba1 O1 2.672(7) 6_576 ?
Ba1 O1 2.672(7) 5_676 ?
Ba1 O7 2.881(8) 5_676 ?
Ba1 O7 2.881(7) 6_576 ?
Ba1 O12 2.937(7) . ?
Ba1 O12 2.937(7) 2_656 ?
Ba1 O10 3.148(7) 2_656 ?
Ba1 O10 3.148(7) . ?
Ba1 Li1 3.548(17) 5_676 ?
Ba1 Li1 3.548(17) 6_576 ?
Ba1 Li4 3.718(17) . ?
Ba1 Li4 3.719(17) 2_656 ?
P1 O7 1.505(8) . ?
P1 O5 1.517(7) . ?
P1 O9 1.518(7) . ?
P1 O3 1.637(7) . ?
P1 Li3 2.747(17) 6_565 ?
P1 Li2 2.973(18) . ?
P1 Li1 3.057(18) 5_676 ?
P2 O11 1.513(7) . ?
P2 O13 1.514(7) . ?
P2 O4 1.516(7) . ?
P2 O2 1.613(7) . ?
P2 Li4 2.938(17) 7_566 ?
P2 Li2 2.943(17) 4 ?
P3 O1 1.499(7) . ?
P3 O8 1.509(7) . ?
P3 O12 1.531(7) . ?
P3 O3 1.625(7) . ?
P3 Li3 2.966(16) 5_666 ?
P3 Li2 3.018(18) 5_666 ?
P3 Li1 3.025(17) . ?
P3 Li4 3.054(17) 2_656 ?
P4 O10 1.511(7) . ?
P4 O14 1.518(8) . ?
P4 O6 1.524(7) . ?
P4 O2 1.620(7) . ?
P4 Li4 2.933(17) . ?
P4 Li1 2.947(17) 2_656 ?
P4 Li1 2.958(17) 5_676 ?
Li1 O1 1.925(18) . ?
Li1 O10 1.938(18) 5_676 ?
Li1 O7 1.964(19) 5_676 ?
Li1 O6 1.968(19) 2_656 ?
Li1 Li4 3.20(2) 5_676 ?
Li2 O5 1.96(2) . ?
Li2 O8 2.00(2) 5_666 ?
Li2 O13 2.003(19) 7_566 ?
Li2 O11 2.025(18) 4_545 ?
Li2 Li4 3.07(2) 6_565 ?
Li2 Li3 3.12(3) 6_565 ?
Li2 Li3 3.41(3) . ?
Li3 O8 1.930(18) 5_666 ?
Li3 O14 1.961(19) 1_545 ?
Li3 O4 1.996(19) 7_566 ?
Li3 O5 2.022(19) 6_566 ?
Li3 O7 2.555(19) 6_566 ?
Li4 O9 1.871(18) . ?
Li4 O10 1.905(19) . ?
Li4 O11 1.918(18) 7_566 ?
Li4 O12 1.964(18) 2_656 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O12 Pb1 O12 84.3(3) . 2_656 ?
O12 Pb1 O9 66.1(2) . 2_656 ?
O12 Pb1 O9 73.7(2) 2_656 2_656 ?
O12 Pb1 O9 73.7(2) . . ?
O12 Pb1 O9 66.1(2) 2_656 . ?
O9 Pb1 O9 124.9(4) 2_656 . ?
O12 Pb1 Li4 90.5(3) . . ?
O12 Pb1 Li4 36.5(3) 2_656 . ?
O9 Pb1 Li4 109.2(3) 2_656 . ?
O9 Pb1 Li4 34.6(3) . . ?
O12 Pb1 Li4 36.5(3) . 2_656 ?
O12 Pb1 Li4 90.5(3) 2_656 2_656 ?
O9 Pb1 Li4 34.6(3) 2_656 2_656 ?
O9 Pb1 Li4 109.2(3) . 2_656 ?
Li4 Pb1 Li4 115.2(6) . 2_656 ?
O12 Pb1 Ba1 42.16(16) . . ?
O12 Pb1 Ba1 42.16(16) 2_656 . ?
O9 Pb1 Ba1 62.47(17) 2_656 . ?
O9 Pb1 Ba1 62.47(18) . . ?
Li4 Pb1 Ba1 57.6(3) . . ?
Li4 Pb1 Ba1 57.6(3) 2_656 . ?
O6 Pb2 O14 80.6(2) 6_575 . ?
O6 Pb2 O4 106.6(2) 6_575 . ?
O14 Pb2 O4 67.7(2) . . ?
O6 Pb2 O13 75.0(2) 6_575 6_575 ?
O14 Pb2 O13 125.8(2) . 6_575 ?
O4 Pb2 O13 74.2(2) . 6_575 ?
O6 Pb2 Li3 92.4(3) 6_575 1_565 ?
O14 Pb2 Li3 35.9(4) . 1_565 ?
O4 Pb2 Li3 96.2(3) . 1_565 ?
O13 Pb2 Li3 160.7(4) 6_575 1_565 ?
O6 Pb2 Li2 94.8(3) 6_575 1_565 ?
O14 Pb2 Li2 94.5(3) . 1_565 ?
O4 Pb2 Li2 148.7(3) . 1_565 ?
O13 Pb2 Li2 134.7(3) 6_575 1_565 ?
Li3 Pb2 Li2 59.6(4) 1_565 1_565 ?
O1 Ba1 O1 126.8(3) 6_576 5_676 ?
O1 Ba1 O7 79.7(2) 6_576 5_676 ?
O1 Ba1 O7 68.1(2) 5_676 5_676 ?
O1 Ba1 O7 68.1(2) 6_576 6_576 ?
O1 Ba1 O7 79.7(2) 5_676 6_576 ?
O7 Ba1 O7 103.8(3) 5_676 6_576 ?
O1 Ba1 O12 115.8(2) 6_576 . ?
O1 Ba1 O12 108.2(2) 5_676 . ?
O7 Ba1 O12 94.59(19) 5_676 . ?
O7 Ba1 O12 161.61(19) 6_576 . ?
O1 Ba1 O12 108.2(2) 6_576 2_656 ?
O1 Ba1 O12 115.8(2) 5_676 2_656 ?
O7 Ba1 O12 161.61(19) 5_676 2_656 ?
O7 Ba1 O12 94.59(19) 6_576 2_656 ?
O12 Ba1 O12 67.0(3) . 2_656 ?
O1 Ba1 O10 59.52(19) 6_576 2_656 ?
O1 Ba1 O10 133.3(2) 5_676 2_656 ?
O7 Ba1 O10 68.64(19) 5_676 2_656 ?
O7 Ba1 O10 127.60(19) 6_576 2_656 ?
O12 Ba1 O10 59.08(18) . 2_656 ?
O12 Ba1 O10 100.45(18) 2_656 2_656 ?
O1 Ba1 O10 133.3(2) 6_576 . ?
O1 Ba1 O10 59.52(19) 5_676 . ?
O7 Ba1 O10 127.60(19) 5_676 . ?
O7 Ba1 O10 68.64(19) 6_576 . ?
O12 Ba1 O10 100.45(18) . . ?
O12 Ba1 O10 59.08(18) 2_656 . ?
O10 Ba1 O10 157.0(2) 2_656 . ?
O1 Ba1 Li1 151.6(3) 6_576 5_676 ?
O1 Ba1 Li1 32.3(3) 5_676 5_676 ?
O7 Ba1 Li1 97.1(3) 5_676 5_676 ?
O7 Ba1 Li1 85.6(3) 6_576 5_676 ?
O12 Ba1 Li1 92.6(3) . 5_676 ?
O12 Ba1 Li1 83.7(3) 2_656 5_676 ?
O10 Ba1 Li1 145.5(3) 2_656 5_676 ?
O10 Ba1 Li1 33.0(3) . 5_676 ?
O1 Ba1 Li1 32.3(3) 6_576 6_576 ?
O1 Ba1 Li1 151.6(3) 5_676 6_576 ?
O7 Ba1 Li1 85.6(3) 5_676 6_576 ?
O7 Ba1 Li1 97.1(3) 6_576 6_576 ?
O12 Ba1 Li1 83.7(3) . 6_576 ?
O12 Ba1 Li1 92.6(3) 2_656 6_576 ?
O10 Ba1 Li1 33.0(3) 2_656 6_576 ?
O10 Ba1 Li1 145.5(3) . 6_576 ?
Li1 Ba1 Li1 175.6(6) 5_676 6_576 ?
O1 Ba1 Li4 134.5(3) 6_576 . ?
O1 Ba1 Li4 84.1(3) 5_676 . ?
O7 Ba1 Li4 145.7(3) 5_676 . ?
O7 Ba1 Li4 89.9(3) 6_576 . ?
O12 Ba1 Li4 74.8(3) . . ?
O12 Ba1 Li4 31.6(3) 2_656 . ?
O10 Ba1 Li4 126.3(3) 2_656 . ?
O10 Ba1 Li4 30.8(3) . . ?
Li1 Ba1 Li4 52.1(4) 5_676 . ?
Li1 Ba1 Li4 124.3(4) 6_576 . ?
O1 Ba1 Li4 84.1(3) 6_576 2_656 ?
O1 Ba1 Li4 134.5(3) 5_676 2_656 ?
O7 Ba1 Li4 89.9(3) 5_676 2_656 ?
O7 Ba1 Li4 145.7(3) 6_576 2_656 ?
O12 Ba1 Li4 31.6(3) . 2_656 ?
O12 Ba1 Li4 74.8(3) 2_656 2_656 ?
O10 Ba1 Li4 30.8(3) 2_656 2_656 ?
O10 Ba1 Li4 126.4(3) . 2_656 ?
Li1 Ba1 Li4 124.3(4) 5_676 2_656 ?
Li1 Ba1 Li4 52.1(4) 6_576 2_656 ?
Li4 Ba1 Li4 96.2(5) . 2_656 ?
O7 P1 O5 112.6(4) . . ?
O7 P1 O9 114.8(4) . . ?
O5 P1 O9 112.0(4) . . ?
O7 P1 O3 107.6(4) . . ?
O5 P1 O3 103.5(4) . . ?
O9 P1 O3 105.2(4) . . ?
O7 P1 Li3 66.6(5) . 6_565 ?
O5 P1 Li3 46.3(5) . 6_565 ?
O9 P1 Li3 129.4(5) . 6_565 ?
O3 P1 Li3 123.0(4) . 6_565 ?
O7 P1 Li2 124.3(5) . . ?
O5 P1 Li2 36.0(4) . . ?
O9 P1 Li2 76.9(5) . . ?
O3 P1 Li2 121.8(4) . . ?
Li3 P1 Li2 65.9(5) 6_565 . ?
O7 P1 Li1 32.6(4) . 5_676 ?
O5 P1 Li1 123.9(4) . 5_676 ?
O9 P1 Li1 82.8(4) . 5_676 ?
O3 P1 Li1 125.1(4) . 5_676 ?
Li3 P1 Li1 81.7(5) 6_565 5_676 ?
Li2 P1 Li1 113.0(5) . 5_676 ?
O11 P2 O13 115.3(4) . . ?
O11 P2 O4 111.7(4) . . ?
O13 P2 O4 112.1(4) . . ?
O11 P2 O2 104.4(4) . . ?
O13 P2 O2 106.6(4) . . ?
O4 P2 O2 105.9(4) . . ?
O11 P2 Li4 35.5(4) . 7_566 ?
O13 P2 Li4 80.6(4) . 7_566 ?
O4 P2 Li4 122.9(4) . 7_566 ?
O2 P2 Li4 123.9(4) . 7_566 ?
O11 P2 Li2 39.7(4) . 4 ?
O13 P2 Li2 134.6(5) . 4 ?
O4 P2 Li2 72.0(5) . 4 ?
O2 P2 Li2 115.8(4) . 4 ?
Li4 P2 Li2 62.9(5) 7_566 4 ?
O1 P3 O8 115.9(4) . . ?
O1 P3 O12 110.4(4) . . ?
O8 P3 O12 112.4(4) . . ?
O1 P3 O3 106.8(4) . . ?
O8 P3 O3 104.5(4) . . ?
O12 P3 O3 106.1(4) . . ?
O1 P3 Li3 89.3(5) . 5_666 ?
O8 P3 Li3 34.8(4) . 5_666 ?
O12 P3 Li3 146.7(4) . 5_666 ?
O3 P3 Li3 92.6(4) . 5_666 ?
O1 P3 Li2 145.6(4) . 5_666 ?
O8 P3 Li2 35.6(4) . 5_666 ?
O12 P3 Li2 79.9(4) . 5_666 ?
O3 P3 Li2 101.1(4) . 5_666 ?
Li3 P3 Li2 69.5(5) 5_666 5_666 ?
O1 P3 Li1 32.0(4) . . ?
O8 P3 Li1 95.6(4) . . ?
O12 P3 Li1 99.1(4) . . ?
O3 P3 Li1 138.2(4) . . ?
Li3 P3 Li1 83.4(5) 5_666 . ?
Li2 P3 Li1 115.9(5) 5_666 . ?
O1 P3 Li4 109.7(4) . 2_656 ?
O8 P3 Li4 84.7(4) . 2_656 ?
O12 P3 Li4 33.3(4) . 2_656 ?
O3 P3 Li4 133.4(4) . 2_656 ?
Li3 P3 Li4 115.6(5) 5_666 2_656 ?
Li2 P3 Li4 60.7(5) 5_666 2_656 ?
Li1 P3 Li4 84.0(5) . 2_656 ?
O1 P3 Ba1 63.9(3) . . ?
O8 P3 Ba1 146.0(3) . . ?
O12 P3 Ba1 48.1(3) . . ?
O3 P3 Ba1 107.8(2) . . ?
Li3 P3 Ba1 149.8(4) 5_666 . ?
Li2 P3 Ba1 125.3(3) 5_666 . ?
Li1 P3 Ba1 66.5(3) . . ?
Li4 P3 Ba1 65.6(3) 2_656 . ?
O10 P4 O14 113.8(4) . . ?
O10 P4 O6 112.6(4) . . ?
O14 P4 O6 112.3(4) . . ?
O10 P4 O2 104.5(4) . . ?
O14 P4 O2 105.9(4) . . ?
O6 P4 O2 106.9(4) . . ?
O10 P4 Li4 35.0(4) . . ?
O14 P4 Li4 148.8(5) . . ?
O6 P4 Li4 89.6(4) . . ?
O2 P4 Li4 87.3(4) . . ?
O10 P4 Li1 91.2(4) . 2_656 ?
O14 P4 Li1 96.6(4) . 2_656 ?
O6 P4 Li1 37.4(4) . 2_656 ?
O2 P4 Li1 144.0(4) . 2_656 ?
Li4 P4 Li1 87.6(5) . 2_656 ?
O10 P4 Li1 35.5(4) . 5_676 ?
O14 P4 Li1 84.9(4) . 5_676 ?
O6 P4 Li1 146.8(4) . 5_676 ?
O2 P4 Li1 94.3(4) . 5_676 ?
Li4 P4 Li1 65.7(5) . 5_676 ?
Li1 P4 Li1 115.7(6) 2_656 5_676 ?
O1 Li1 O10 98.2(8) . 5_676 ?
O1 Li1 O7 103.2(8) . 5_676 ?
O10 Li1 O7 117.8(9) 5_676 5_676 ?
O1 Li1 O6 114.9(9) . 2_656 ?
O10 Li1 O6 112.4(9) 5_676 2_656 ?
O7 Li1 O6 109.7(9) 5_676 2_656 ?
O1 Li1 P4 115.0(7) . 2_656 ?
O10 Li1 P4 136.1(8) 5_676 2_656 ?
O7 Li1 P4 83.0(6) 5_676 2_656 ?
O6 Li1 P4 28.1(3) 2_656 2_656 ?
O1 Li1 P4 100.0(7) . 5_676 ?
O10 Li1 P4 26.9(3) 5_676 5_676 ?
O7 Li1 P4 141.0(8) 5_676 5_676 ?
O6 Li1 P4 87.8(6) 2_656 5_676 ?
P4 Li1 P4 114.6(6) 2_656 5_676 ?
O1 Li1 P3 24.3(3) . . ?
O10 Li1 P3 109.2(7) 5_676 . ?
O7 Li1 P3 114.0(7) 5_676 . ?
O6 Li1 P3 90.6(6) 2_656 . ?
P4 Li1 P3 93.8(5) 2_656 . ?
P4 Li1 P3 99.9(5) 5_676 . ?
O1 Li1 P1 111.3(7) . 5_676 ?
O10 Li1 P1 93.6(7) 5_676 5_676 ?
O7 Li1 P1 24.4(3) 5_676 5_676 ?
O6 Li1 P1 121.7(8) 2_656 5_676 ?
P4 Li1 P1 99.7(5) 2_656 5_676 ?
P4 Li1 P1 117.0(5) 5_676 5_676 ?
P3 Li1 P1 129.8(6) . 5_676 ?
O1 Li1 Li4 114.1(8) . 5_676 ?
O10 Li1 Li4 33.4(5) 5_676 5_676 ?
O7 Li1 Li4 85.1(7) 5_676 5_676 ?
O6 Li1 Li4 123.1(8) 2_656 5_676 ?
P4 Li1 Li4 130.9(7) 2_656 5_676 ?
P4 Li1 Li4 56.8(4) 5_676 5_676 ?
P3 Li1 Li4 134.2(7) . 5_676 ?
P1 Li1 Li4 60.7(4) 5_676 5_676 ?
O1 Li1 Ba1 47.9(4) . 5_676 ?
O10 Li1 Ba1 62.1(5) 5_676 5_676 ?
O7 Li1 Ba1 92.4(6) 5_676 5_676 ?
O6 Li1 Ba1 155.9(8) 2_656 5_676 ?
P4 Li1 Ba1 160.9(6) 2_656 5_676 ?
P4 Li1 Ba1 80.4(4) 5_676 5_676 ?
P3 Li1 Ba1 71.1(4) . 5_676 ?
P1 Li1 Ba1 82.4(4) 5_676 5_676 ?
Li4 Li1 Ba1 66.7(4) 5_676 5_676 ?
O1 Li1 Ba1 63.1(5) . . ?
O10 Li1 Ba1 146.3(8) 5_676 . ?
O7 Li1 Ba1 49.2(4) 5_676 . ?
O6 Li1 Ba1 101.1(6) 2_656 . ?
P4 Li1 Ba1 77.1(4) 2_656 . ?
P4 Li1 Ba1 162.9(6) 5_676 . ?
P3 Li1 Ba1 65.8(3) . . ?
P1 Li1 Ba1 70.7(3) 5_676 . ?
Li4 Li1 Ba1 126.0(6) 5_676 . ?
Ba1 Li1 Ba1 85.8(4) 5_676 . ?
O5 Li2 O8 119.0(9) . 5_666 ?
O5 Li2 O13 114.4(9) . 7_566 ?
O8 Li2 O13 108.8(9) 5_666 7_566 ?
O5 Li2 O11 106.5(9) . 4_545 ?
O8 Li2 O11 96.4(8) 5_666 4_545 ?
O13 Li2 O11 110.0(9) 7_566 4_545 ?
O5 Li2 P2 92.5(7) . 4_545 ?
O8 Li2 P2 124.7(8) 5_666 4_545 ?
O13 Li2 P2 94.8(7) 7_566 4_545 ?
O11 Li2 P2 28.5(3) 4_545 4_545 ?
O5 Li2 P1 27.1(3) . . ?
O8 Li2 P1 111.7(7) 5_666 . ?
O13 Li2 P1 95.9(7) 7_566 . ?
O11 Li2 P1 133.2(8) 4_545 . ?
P2 Li2 P1 114.7(6) 4_545 . ?
O5 Li2 P3 96.8(7) . 5_666 ?
O8 Li2 P3 26.1(3) 5_666 5_666 ?
O13 Li2 P3 134.2(8) 7_566 5_666 ?
O11 Li2 P3 90.6(6) 4_545 5_666 ?
P2 Li2 P3 117.3(6) 4_545 5_666 ?
P1 Li2 P3 98.6(5) . 5_666 ?
O5 Li2 Li4 87.6(7) . 6_565 ?
O8 Li2 Li4 77.5(7) 5_666 6_565 ?
O13 Li2 Li4 147.1(9) 7_566 6_565 ?
O11 Li2 Li4 37.7(5) 4_545 6_565 ?
P2 Li2 Li4 58.5(4) 4_545 6_565 ?
P1 Li2 Li4 112.1(6) . 6_565 ?
P3 Li2 Li4 60.2(5) 5_666 6_565 ?
O5 Li2 Li3 39.2(5) . 6_565 ?
O8 Li2 Li3 156.9(9) 5_666 6_565 ?
O13 Li2 Li3 91.6(7) 7_566 6_565 ?
O11 Li2 Li3 86.4(7) 4_545 6_565 ?
P2 Li2 Li3 61.9(5) 4_545 6_565 ?
P1 Li2 Li3 53.6(4) . 6_565 ?
P3 Li2 Li3 131.4(7) 5_666 6_565 ?
Li4 Li2 Li3 91.5(7) 6_565 6_565 ?
O5 Li2 Li3 132.9(8) . . ?
O8 Li2 Li3 29.2(5) 5_666 . ?
O13 Li2 Li3 79.8(7) 7_566 . ?
O11 Li2 Li3 109.8(8) 4_545 . ?
P2 Li2 Li3 132.5(7) 4_545 . ?
P1 Li2 Li3 112.8(6) . . ?
P3 Li2 Li3 54.5(4) 5_666 . ?
Li4 Li2 Li3 103.5(7) 6_565 . ?
Li3 Li2 Li3 163.4(7) 6_565 . ?
O5 Li2 Pb2 163.5(8) . 1_545 ?
O8 Li2 Pb2 62.6(5) 5_666 1_545 ?
O13 Li2 Pb2 78.2(6) 7_566 1_545 ?
O11 Li2 Pb2 57.7(5) 4_545 1_545 ?
P2 Li2 Pb2 75.2(4) 4_545 1_545 ?
P1 Li2 Pb2 169.1(6) . 1_545 ?
P3 Li2 Pb2 79.6(4) 5_666 1_545 ?
Li4 Li2 Pb2 76.6(5) 6_565 1_545 ?
Li3 Li2 Pb2 135.0(6) 6_565 1_545 ?
Li3 Li2 Pb2 57.4(4) . 1_545 ?
O8 Li3 O14 102.4(8) 5_666 1_545 ?
O8 Li3 O4 100.8(8) 5_666 7_566 ?
O14 Li3 O4 86.5(7) 1_545 7_566 ?
O8 Li3 O5 108.1(8) 5_666 6_566 ?
O14 Li3 O5 146.7(10) 1_545 6_566 ?
O4 Li3 O5 100.2(8) 7_566 6_566 ?
O8 Li3 O7 118.8(8) 5_666 6_566 ?
O14 Li3 O7 88.6(7) 1_545 6_566 ?
O4 Li3 O7 140.3(8) 7_566 6_566 ?
O5 Li3 O7 65.4(5) 6_566 6_566 ?
O8 Li3 P1 120.4(7) 5_666 6_566 ?
O14 Li3 P1 117.8(8) 1_545 6_566 ?
O4 Li3 P1 122.5(8) 7_566 6_566 ?
O5 Li3 P1 32.9(3) 6_566 6_566 ?
O7 Li3 P1 32.7(3) 6_566 6_566 ?
O8 Li3 P3 26.5(3) 5_666 5_666 ?
O14 Li3 P3 100.3(7) 1_545 5_666 ?
O4 Li3 P3 127.2(8) 7_566 5_666 ?
O5 Li3 P3 101.1(6) 6_566 5_666 ?
O7 Li3 P3 92.4(5) 6_566 5_666 ?
P1 Li3 P3 100.3(5) 6_566 5_666 ?
O8 Li3 Li2 122.9(9) 5_666 6_566 ?
O14 Li3 Li2 128.5(8) 1_545 6_566 ?
O4 Li3 Li2 63.8(6) 7_566 6_566 ?
O5 Li3 Li2 37.8(5) 6_566 6_566 ?
O7 Li3 Li2 89.7(6) 6_566 6_566 ?
P1 Li3 Li2 60.6(5) 6_566 6_566 ?
P3 Li3 Li2 131.1(7) 5_666 6_566 ?
O8 Li3 Pb2 67.6(5) 5_666 1_545 ?
O14 Li3 Pb2 49.2(4) 1_545 1_545 ?
O4 Li3 Pb2 61.8(5) 7_566 1_545 ?
O5 Li3 Pb2 158.8(8) 6_566 1_545 ?
O7 Li3 Pb2 135.4(7) 6_566 1_545 ?
P1 Li3 Pb2 167.0(7) 6_566 1_545 ?
P3 Li3 Pb2 83.6(4) 5_666 1_545 ?
Li2 Li3 Pb2 125.6(6) 6_566 1_545 ?
O8 Li3 Li2 30.2(5) 5_666 . ?
O14 Li3 Li2 110.7(7) 1_545 . ?
O4 Li3 Li2 72.5(6) 7_566 . ?
O5 Li3 Li2 102.4(7) 6_566 . ?
O7 Li3 Li2 144.6(7) 6_566 . ?
P1 Li3 Li2 129.4(7) 6_566 . ?
P3 Li3 Li2 56.0(4) 5_666 . ?
Li2 Li3 Li2 99.6(5) 6_566 . ?
Pb2 Li3 Li2 63.0(4) 1_545 . ?
O9 Li4 O10 106.2(9) . . ?
O9 Li4 O11 125.3(10) . 7_566 ?
O10 Li4 O11 117.2(9) . 7_566 ?
O9 Li4 O12 88.6(8) . 2_656 ?
O10 Li4 O12 101.9(8) . 2_656 ?
O11 Li4 O12 111.8(9) 7_566 2_656 ?
O9 Li4 P4 131.8(8) . . ?
O10 Li4 P4 27.1(3) . . ?
O11 Li4 P4 91.2(6) 7_566 . ?
O12 Li4 P4 107.4(7) 2_656 . ?
O9 Li4 P2 102.3(7) . 7_566 ?
O10 Li4 P2 119.5(8) . 7_566 ?
O11 Li4 P2 27.2(3) 7_566 7_566 ?
O12 Li4 P2 131.2(8) 2_656 7_566 ?
P4 Li4 P2 100.1(5) . 7_566 ?
O9 Li4 P3 113.3(7) . 2_656 ?
O10 Li4 P3 99.3(7) . 2_656 ?
O11 Li4 P3 91.6(6) 7_566 2_656 ?
O12 Li4 P3 25.4(3) 2_656 2_656 ?
P4 Li4 P3 93.5(5) . 2_656 ?
P2 Li4 P3 116.3(5) 7_566 2_656 ?
O9 Li4 Li2 114.1(8) . 6_566 ?
O10 Li4 Li2 139.1(9) . 6_566 ?
O11 Li4 Li2 40.2(5) 7_566 6_566 ?
O12 Li4 Li2 73.4(6) 2_656 6_566 ?
P4 Li4 Li2 114.0(6) . 6_566 ?
P2 Li4 Li2 58.6(5) 7_566 6_566 ?
P3 Li4 Li2 59.1(5) 2_656 6_566 ?
O9 Li4 Li1 74.3(6) . 5_676 ?
O10 Li4 Li1 34.1(5) . 5_676 ?
O11 Li4 Li1 131.4(8) 7_566 5_676 ?
O12 Li4 Li1 112.8(8) 2_656 5_676 ?
P4 Li4 Li1 57.5(4) . 5_676 ?
P2 Li4 Li1 116.0(6) 7_566 5_676 ?
P3 Li4 Li1 123.4(6) 2_656 5_676 ?
Li2 Li4 Li1 170.3(8) 6_566 5_676 ?
O9 Li4 Pb1 49.2(5) . . ?
O10 Li4 Pb1 130.9(8) . . ?
O11 Li4 Pb1 110.4(7) 7_566 . ?
O12 Li4 Pb1 47.1(4) 2_656 . ?
P4 Li4 Pb1 150.8(6) . . ?
P2 Li4 Pb1 108.1(5) 7_566 . ?
P3 Li4 Pb1 67.4(3) 2_656 . ?
Li2 Li4 Pb1 76.0(5) 6_566 . ?
Li1 Li4 Pb1 113.8(6) 5_676 . ?
O9 Li4 Ba1 77.9(6) . . ?
O10 Li4 Ba1 57.8(5) . . ?
O11 Li4 Ba1 153.9(8) 7_566 . ?
O12 Li4 Ba1 51.7(4) 2_656 . ?
P4 Li4 Ba1 77.8(4) . . ?
P2 Li4 Ba1 177.1(6) 7_566 . ?
P3 Li4 Ba1 66.0(3) 2_656 . ?
Li2 Li4 Ba1 124.0(6) 6_566 . ?
Li1 Li4 Ba1 61.2(4) 5_676 . ?
Pb1 Li4 Ba1 74.3(3) . . ?
P3 O1 Li1 123.7(7) . . ?
P3 O1 Ba1 132.3(4) . 5_676 ?
Li1 O1 Ba1 99.8(6) . 5_676 ?
P2 O2 P4 126.0(4) . . ?
P3 O3 P1 126.6(4) . . ?
P2 O4 Li3 124.8(7) . 7_566 ?
P2 O4 Pb2 123.9(4) . . ?
Li3 O4 Pb2 106.1(6) 7_566 . ?
P1 O5 Li2 116.9(6) . . ?
P1 O5 Li3 100.8(6) . 6_565 ?
Li2 O5 Li3 103.0(8) . 6_565 ?
P4 O6 Li1 114.5(7) . 2_656 ?
P4 O6 Pb2 122.1(4) . 6_576 ?
Li1 O6 Pb2 119.1(6) 2_656 6_576 ?
P1 O7 Li1 123.0(7) . 5_676 ?
P1 O7 Li3 80.6(5) . 6_565 ?
Li1 O7 Li3 113.9(7) 5_676 6_565 ?
P1 O7 Ba1 127.4(4) . 5_676 ?
Li1 O7 Ba1 99.8(6) 5_676 5_676 ?
Li3 O7 Ba1 110.5(5) 6_565 5_676 ?
P3 O8 Li3 118.7(7) . 5_666 ?
P3 O8 Li2 118.3(7) . 5_666 ?
Li3 O8 Li2 120.6(8) 5_666 5_666 ?
P1 O9 Li4 137.4(7) . . ?
P1 O9 Pb1 125.5(4) . . ?
Li4 O9 Pb1 96.2(6) . . ?
P4 O10 Li4 117.9(6) . . ?
P4 O10 Li1 117.6(6) . 5_676 ?
Li4 O10 Li1 112.5(8) . 5_676 ?
P4 O10 Ba1 126.3(4) . . ?
Li4 O10 Ba1 91.4(6) . . ?
Li1 O10 Ba1 84.9(6) 5_676 . ?
P2 O11 Li4 117.3(6) . 7_566 ?
P2 O11 Li2 111.8(6) . 4 ?
Li4 O11 Li2 102.2(8) 7_566 4 ?
P3 O12 Li4 121.3(6) . 2_656 ?
P3 O12 Pb1 124.7(4) . . ?
Li4 O12 Pb1 96.4(6) 2_656 . ?
P3 O12 Ba1 109.1(3) . . ?
Li4 O12 Ba1 96.7(6) 2_656 . ?
Pb1 O12 Ba1 104.3(2) . . ?
P2 O13 Li2 125.2(7) . 7_566 ?
P2 O13 Pb2 119.5(4) . 6_576 ?
Li2 O13 Pb2 114.3(6) 7_566 6_576 ?
P4 O14 Li3 134.6(7) . 1_565 ?
P4 O14 Pb2 123.6(4) . . ?
Li3 O14 Pb2 94.8(6) 1_565 . ?

_refine_diff_density_max         3.286
_refine_diff_density_min         -4.758
_refine_diff_density_rms         0.352

